#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/66/7106655.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7106655
loop_
_publ_author_name
'Yuan-Yuan Zhu'
'Xiao Guo'
'Chang Cui'
'Bing-Wu Wang'
'Zhe-Ming Wang'
'Song Gao'
_publ_section_title
;
 An Enantiopure Fe(III)4 Single Molecule Magnet
;
_journal_name_full               Chem.Commun.
_journal_page_first              8049
_journal_paper_doi               10.1039/c1cc12831k
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C105 H115 Fe4 N11 O18'
_chemical_formula_weight         2042.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.277(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.705(3)
_cell_length_b                   23.293(4)
_cell_length_c                   15.049(3)
_cell_measurement_reflns_used    16176
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4838
_cell_measurement_theta_min      1.4228
_cell_volume                     5016.9(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Saturn724+CCD
_diffrn_measurement_method       'ω scans at fixedχ=45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61906
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7566
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.047(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         22830
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0357P)²+3.2699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                21347
_reflns_number_total             22830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12831k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        5016.8(17)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7106655
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63329(3) 0.44252(2) 0.87032(3) 0.02422(11) Uani 1 1 d . . .
Fe2 Fe 0.76615(4) 0.40940(2) 1.06647(3) 0.02643(12) Uani 1 1 d . . .
Fe3 Fe 0.42176(4) 0.48205(2) 0.87442(4) 0.02786(12) Uani 1 1 d . . .
Fe4 Fe 0.71108(4) 0.43518(2) 0.68656(3) 0.02578(11) Uani 1 1 d . . .
O1 O 0.80724(19) 0.45950(13) 1.16923(18) 0.0357(7) Uani 1 1 d . . .
O2 O 0.67538(18) 0.37578(11) 0.95810(17) 0.0266(5) Uani 1 1 d . . .
O3 O 0.81798(19) 0.33670(13) 1.11466(19) 0.0348(6) Uani 1 1 d . . .
O4 O 0.73102(17) 0.47463(11) 0.97610(16) 0.0274(5) Uani 1 1 d . . .
O5 O 0.3534(2) 0.55269(12) 0.84104(19) 0.0359(7) Uani 1 1 d . . .
O6 O 0.50204(17) 0.41358(11) 0.85933(17) 0.0276(5) Uani 1 1 d . . .
O7 O 0.32965(18) 0.43771(14) 0.91727(18) 0.0361(6) Uani 1 1 d . . .
O8 O 0.55173(19) 0.51231(11) 0.87849(18) 0.0288(6) Uani 1 1 d . . .
O9 O 0.80968(18) 0.47973(12) 0.65630(18) 0.0325(6) Uani 1 1 d . . .
O10 O 0.64521(18) 0.38871(11) 0.76653(17) 0.0268(5) Uani 1 1 d . . .
O11 O 0.6789(2) 0.38475(12) 0.58158(19) 0.0343(6) Uani 1 1 d . . .
O12 O 0.69251(18) 0.48934(11) 0.78551(16) 0.0272(5) Uani 1 1 d . . .
O13 O 0.0384(3) 0.56757(16) 0.3918(3) 0.0592(10) Uani 1 1 d . . .
O14 O 0.3333(3) 0.53254(18) 0.4233(3) 0.0655(11) Uani 1 1 d . . .
O15 O 0.1223(5) 0.3315(3) 0.2686(5) 0.129(2) Uani 1 1 d . . .
O16 O 0.9464(3) 0.24563(16) 0.4476(3) 0.0594(10) Uani 1 1 d . . .
O17 O 0.1058(3) 0.29757(16) 0.8384(3) 0.0622(10) Uani 1 1 d . . .
O18 O 0.0631(3) 0.1544(3) 0.5415(5) 0.119(2) Uani 1 1 d D . .
N1 N 0.6458(2) 0.39261(13) 1.1200(2) 0.0259(6) Uani 1 1 d . . .
N2 N 0.8866(2) 0.41802(14) 1.0111(2) 0.0280(7) Uani 1 1 d . . .
N3 N 0.3726(2) 0.45851(13) 0.7334(2) 0.0265(6) Uani 1 1 d . . .
N4 N 0.4703(2) 0.50934(14) 1.0132(2) 0.0274(7) Uani 1 1 d . . .
N5 N 0.8159(2) 0.37697(13) 0.7522(2) 0.0259(6) Uani 1 1 d . . .
N6 N 0.5982(2) 0.48779(13) 0.6179(2) 0.0254(6) Uani 1 1 d . . .
N7 N 0.0864(3) 0.4754(2) 0.4147(3) 0.0529(10) Uani 1 1 d . . .
N8 N 0.3820(3) 0.5996(2) 0.3345(3) 0.0667(14) Uani 1 1 d . . .
N9 N 0.1422(4) 0.2332(3) 0.2925(4) 0.0804(17) Uani 1 1 d . . .
N10 N 0.8827(3) 0.33513(17) 0.4350(3) 0.0443(9) Uani 1 1 d . . .
N11 N 0.1505(3) 0.2046(2) 0.8570(4) 0.0631(13) Uani 1 1 d . . .
C1 C 0.7730(3) 0.47436(17) 1.2394(2) 0.0308(8) Uani 1 1 d . . .
C2 C 0.6882(3) 0.45221(17) 1.2552(3) 0.0298(8) Uani 1 1 d . . .
C3 C 0.6293(3) 0.41202(17) 1.1942(3) 0.0287(8) Uani 1 1 d . . .
H3 H 0.5753 0.3994 1.2104 0.034 Uiso 1 1 calc R . .
C4 C 0.5746(3) 0.35577(16) 1.0600(3) 0.0268(8) Uani 1 1 d . . .
H4 H 0.5228 0.3807 1.0301 0.032 Uiso 1 1 calc R . .
C5 C 0.6203(3) 0.33241(16) 0.9862(3) 0.0283(8) Uani 1 1 d . . .
H5A H 0.6594 0.2998 1.0097 0.034 Uiso 1 1 calc R . .
H5B H 0.5726 0.3196 0.9343 0.034 Uiso 1 1 calc R . .
C6 C 0.8809(3) 0.30261(17) 1.0922(3) 0.0315(8) Uani 1 1 d . . .
C7 C 0.9458(3) 0.32085(17) 1.0423(3) 0.0323(9) Uani 1 1 d . . .
C8 C 0.9456(3) 0.37819(17) 1.0053(3) 0.0295(8) Uani 1 1 d . . .
H8 H 0.9921 0.3870 0.9746 0.035 Uiso 1 1 calc R . .
C9 C 0.8902(3) 0.47282(17) 0.9610(3) 0.0295(8) Uani 1 1 d . . .
H9 H 0.8778 0.4640 0.8956 0.035 Uiso 1 1 calc R . .
C10 C 0.8101(3) 0.51027(17) 0.9773(3) 0.0301(8) Uani 1 1 d . . .
H10A H 0.8288 0.5295 1.0358 0.036 Uiso 1 1 calc R . .
H10B H 0.7945 0.5393 0.9300 0.036 Uiso 1 1 calc R . .
C11 C 0.3047(3) 0.57464(17) 0.7649(3) 0.0303(8) Uani 1 1 d . . .
C12 C 0.2959(3) 0.54821(17) 0.6784(3) 0.0305(8) Uani 1 1 d . . .
C13 C 0.3317(3) 0.49156(17) 0.6676(3) 0.0299(8) Uani 1 1 d . . .
H13 H 0.3248 0.4778 0.6084 0.036 Uiso 1 1 calc R . .
C14 C 0.4051(3) 0.40112(16) 0.7090(3) 0.0280(8) Uani 1 1 d . . .
H14 H 0.4532 0.4071 0.6744 0.034 Uiso 1 1 calc R . .
C15 C 0.4512(3) 0.37218(16) 0.8006(3) 0.0292(8) Uani 1 1 d . . .
H15A H 0.4036 0.3555 0.8278 0.035 Uiso 1 1 calc R . .
H15B H 0.4926 0.3417 0.7903 0.035 Uiso 1 1 calc R . .
C16 C 0.3078(3) 0.43130(18) 0.9969(3) 0.0331(9) Uani 1 1 d . . .
C17 C 0.3573(3) 0.45789(19) 1.0781(3) 0.0344(9) Uani 1 1 d . . .
C18 C 0.4363(3) 0.49461(17) 1.0812(3) 0.0309(8) Uani 1 1 d . . .
H18 H 0.4659 0.5092 1.1380 0.037 Uiso 1 1 calc R . .
C19 C 0.5571(3) 0.54488(16) 1.0313(3) 0.0270(8) Uani 1 1 d . . .
H19 H 0.6091 0.5207 1.0628 0.032 Uiso 1 1 calc R . .
C20 C 0.5737(3) 0.56026(16) 0.9368(3) 0.0289(8) Uani 1 1 d . . .
H20A H 0.5347 0.5926 0.9114 0.035 Uiso 1 1 calc R . .
H20B H 0.6385 0.5711 0.9424 0.035 Uiso 1 1 calc R . .
C21 C 0.9015(3) 0.47712(18) 0.6807(3) 0.0291(8) Uani 1 1 d . . .
C22 C 0.9507(3) 0.42952(17) 0.7273(3) 0.0299(8) Uani 1 1 d . . .
C23 C 0.9050(3) 0.38152(17) 0.7597(3) 0.0292(8) Uani 1 1 d . . .
H23 H 0.9425 0.3516 0.7882 0.035 Uiso 1 1 calc R . .
C24 C 0.7813(3) 0.32737(16) 0.7962(3) 0.0263(8) Uani 1 1 d . . .
H24 H 0.8009 0.3324 0.8625 0.032 Uiso 1 1 calc R . .
C25 C 0.6738(3) 0.33069(16) 0.7687(3) 0.0266(8) Uani 1 1 d . . .
H25A H 0.6514 0.3135 0.7089 0.032 Uiso 1 1 calc R . .
H25B H 0.6473 0.3095 0.8122 0.032 Uiso 1 1 calc R . .
C26 C 0.6060(3) 0.38047(18) 0.5136(3) 0.0319(9) Uani 1 1 d . . .
C27 C 0.5330(3) 0.42212(16) 0.4950(3) 0.0299(8) Uani 1 1 d . . .
C28 C 0.5335(3) 0.47315(17) 0.5482(2) 0.0281(8) Uani 1 1 d . . .
H28 H 0.4828 0.4978 0.5310 0.034 Uiso 1 1 calc R . .
C29 C 0.5865(3) 0.54118(16) 0.6681(3) 0.0289(8) Uani 1 1 d . . .
H29 H 0.5300 0.5371 0.6916 0.035 Uiso 1 1 calc R . .
C30 C 0.6700(3) 0.54472(16) 0.7493(3) 0.0298(8) Uani 1 1 d . . .
H30A H 0.7231 0.5610 0.7301 0.036 Uiso 1 1 calc R . .
H30B H 0.6552 0.5695 0.7958 0.036 Uiso 1 1 calc R . .
C31 C 0.8221(3) 0.51478(19) 1.3019(3) 0.0376(9) Uani 1 1 d . . .
H31 H 0.8777 0.5302 1.2929 0.045 Uiso 1 1 calc R . .
C32 C 0.7890(4) 0.5319(2) 1.3764(3) 0.0465(11) Uani 1 1 d . . .
H32 H 0.8218 0.5592 1.4163 0.056 Uiso 1 1 calc R . .
C33 C 0.7069(4) 0.5087(2) 1.3926(3) 0.0508(13) Uani 1 1 d . . .
H33 H 0.6861 0.5196 1.4440 0.061 Uiso 1 1 calc R . .
C34 C 0.6575(3) 0.46999(19) 1.3328(3) 0.0403(10) Uani 1 1 d . . .
H34 H 0.6023 0.4550 1.3433 0.048 Uiso 1 1 calc R . .
C35 C 0.5339(3) 0.30807(17) 1.1074(3) 0.0296(8) Uani 1 1 d . . .
C36 C 0.5917(3) 0.26764(18) 1.1612(3) 0.0348(9) Uani 1 1 d . . .
H36 H 0.6563 0.2708 1.1708 0.042 Uiso 1 1 calc R . .
C37 C 0.5530(4) 0.22304(19) 1.2000(3) 0.0421(11) Uani 1 1 d . . .
H37 H 0.5919 0.1965 1.2363 0.051 Uiso 1 1 calc R . .
C38 C 0.4573(4) 0.2171(2) 1.1860(3) 0.0449(11) Uani 1 1 d . . .
H38 H 0.4317 0.1865 1.2118 0.054 Uiso 1 1 calc R . .
C39 C 0.4001(3) 0.2574(2) 1.1327(4) 0.0493(12) Uani 1 1 d . . .
H39 H 0.3356 0.2540 1.1231 0.059 Uiso 1 1 calc R . .
C40 C 0.4383(3) 0.3027(2) 1.0937(3) 0.0413(10) Uani 1 1 d . . .
H40 H 0.3993 0.3295 1.0581 0.050 Uiso 1 1 calc R . .
C41 C 0.8842(3) 0.24464(19) 1.1204(3) 0.0434(11) Uani 1 1 d . . .
H41 H 0.8419 0.2318 1.1534 0.052 Uiso 1 1 calc R . .
C42 C 0.9485(4) 0.2065(2) 1.1002(4) 0.0501(12) Uani 1 1 d . . .
H42 H 0.9493 0.1686 1.1196 0.060 Uiso 1 1 calc R . .
C43 C 1.0125(4) 0.2252(2) 1.0505(4) 0.0499(12) Uani 1 1 d . . .
H43 H 1.0556 0.1996 1.0362 0.060 Uiso 1 1 calc R . .
C44 C 1.0111(3) 0.2814(2) 1.0231(3) 0.0437(11) Uani 1 1 d . . .
H44 H 1.0544 0.2937 0.9909 0.052 Uiso 1 1 calc R . .
C45 C 0.9846(3) 0.50187(17) 0.9877(3) 0.0299(8) Uani 1 1 d . . .
C46 C 1.0267(3) 0.5228(2) 0.9215(3) 0.0401(10) Uani 1 1 d . . .
H46 H 0.9960 0.5198 0.8603 0.048 Uiso 1 1 calc R . .
C47 C 1.1151(3) 0.5484(2) 0.9453(4) 0.0488(12) Uani 1 1 d . . .
H47 H 1.1432 0.5621 0.9001 0.059 Uiso 1 1 calc R . .
C48 C 1.1595(3) 0.5531(2) 1.0347(4) 0.0527(13) Uani 1 1 d . . .
H48 H 1.2183 0.5699 1.0503 0.063 Uiso 1 1 calc R . .
C49 C 1.1190(4) 0.5334(2) 1.1020(4) 0.0517(13) Uani 1 1 d . . .
H49 H 1.1498 0.5368 1.1631 0.062 Uiso 1 1 calc R . .
C50 C 1.0304(3) 0.5079(2) 1.0775(3) 0.0433(11) Uani 1 1 d . . .
H50 H 1.0022 0.4949 1.1229 0.052 Uiso 1 1 calc R . .
C51 C 0.2576(3) 0.62751(18) 0.7674(3) 0.0367(9) Uani 1 1 d . . .
H51 H 0.2597 0.6450 0.8234 0.044 Uiso 1 1 calc R . .
C52 C 0.2090(3) 0.65346(19) 0.6886(3) 0.0414(10) Uani 1 1 d . . .
H52 H 0.1791 0.6883 0.6923 0.050 Uiso 1 1 calc R . .
C53 C 0.2037(3) 0.6286(2) 0.6038(3) 0.0424(11) Uani 1 1 d . . .
H53 H 0.1715 0.6468 0.5509 0.051 Uiso 1 1 calc R . .
C54 C 0.2469(3) 0.57649(19) 0.5991(3) 0.0350(9) Uani 1 1 d . . .
H54 H 0.2435 0.5597 0.5424 0.042 Uiso 1 1 calc R . .
C55 C 0.3298(3) 0.36331(17) 0.6530(3) 0.0291(8) Uani 1 1 d . . .
C56 C 0.3401(3) 0.33992(19) 0.5710(3) 0.0372(9) Uani 1 1 d . . .
H56 H 0.3923 0.3492 0.5489 0.045 Uiso 1 1 calc R . .
C57 C 0.2739(4) 0.3033(2) 0.5222(3) 0.0488(12) Uani 1 1 d . . .
H57 H 0.2823 0.2876 0.4679 0.059 Uiso 1 1 calc R . .
C58 C 0.1953(4) 0.2897(2) 0.5529(4) 0.0490(12) Uani 1 1 d . . .
H58 H 0.1504 0.2652 0.5190 0.059 Uiso 1 1 calc R . .
C59 C 0.1837(3) 0.3123(2) 0.6335(3) 0.0454(11) Uani 1 1 d . . .
H59 H 0.1309 0.3029 0.6545 0.055 Uiso 1 1 calc R . .
C60 C 0.2506(3) 0.3495(2) 0.6844(3) 0.0393(10) Uani 1 1 d . . .
H60 H 0.2422 0.3649 0.7390 0.047 Uiso 1 1 calc R . .
C61 C 0.2327(3) 0.39459(19) 1.0016(3) 0.0376(10) Uani 1 1 d . . .
H61 H 0.1988 0.3768 0.9491 0.045 Uiso 1 1 calc R . .
C62 C 0.2097(3) 0.3852(2) 1.0842(3) 0.0439(11) Uani 1 1 d . . .
H62 H 0.1597 0.3611 1.0861 0.053 Uiso 1 1 calc R . .
C63 C 0.2591(3) 0.4105(2) 1.1651(3) 0.0482(11) Uani 1 1 d . . .
H63 H 0.2431 0.4030 1.2203 0.058 Uiso 1 1 calc R . .
C64 C 0.3323(3) 0.4470(2) 1.1614(3) 0.0412(10) Uani 1 1 d . . .
H64 H 0.3655 0.4646 1.2145 0.049 Uiso 1 1 calc R . .
C65 C 0.5548(3) 0.59773(17) 1.0891(3) 0.0317(9) Uani 1 1 d . . .
C66 C 0.6201(4) 0.6049(2) 1.1704(3) 0.0450(11) Uani 1 1 d . . .
H66 H 0.6631 0.5758 1.1912 0.054 Uiso 1 1 calc R . .
C67 C 0.6230(5) 0.6550(2) 1.2218(4) 0.0672(18) Uani 1 1 d . . .
H67 H 0.6675 0.6592 1.2764 0.081 Uiso 1 1 calc R . .
C68 C 0.5604(6) 0.6972(3) 1.1918(5) 0.086(2) Uani 1 1 d . . .
H68 H 0.5631 0.7310 1.2253 0.104 Uiso 1 1 calc R . .
C69 C 0.4920(6) 0.6909(3) 1.1112(5) 0.084(2) Uani 1 1 d . . .
H69 H 0.4479 0.7196 1.0920 0.100 Uiso 1 1 calc R . .
C70 C 0.4903(4) 0.6413(2) 1.0602(4) 0.0576(15) Uani 1 1 d . . .
H70 H 0.4454 0.6370 1.0059 0.069 Uiso 1 1 calc R . .
C71 C 0.9547(3) 0.52304(18) 0.6589(3) 0.0377(10) Uani 1 1 d . . .
H71 H 0.9246 0.5545 0.6273 0.045 Uiso 1 1 calc R . .
C72 C 1.0513(3) 0.5219(2) 0.6839(3) 0.0427(11) Uani 1 1 d . . .
H72 H 1.0849 0.5531 0.6699 0.051 Uiso 1 1 calc R . .
C73 C 1.0988(3) 0.4753(2) 0.7293(3) 0.0444(11) Uani 1 1 d . . .
H73 H 1.1637 0.4751 0.7458 0.053 Uiso 1 1 calc R . .
C74 C 1.0493(3) 0.4296(2) 0.7495(3) 0.0384(10) Uani 1 1 d . . .
H74 H 1.0811 0.3978 0.7786 0.046 Uiso 1 1 calc R . .
C75 C 0.8178(3) 0.27022(16) 0.7721(3) 0.0289(8) Uani 1 1 d . . .
C76 C 0.8459(3) 0.22950(18) 0.8389(3) 0.0394(10) Uani 1 1 d . . .
H76 H 0.8425 0.2374 0.8986 0.047 Uiso 1 1 calc R . .
C77 C 0.8796(4) 0.1761(2) 0.8176(4) 0.0567(14) Uani 1 1 d . . .
H77 H 0.8983 0.1486 0.8629 0.068 Uiso 1 1 calc R . .
C78 C 0.8847(4) 0.1646(2) 0.7293(5) 0.0598(15) Uani 1 1 d . . .
H78 H 0.9085 0.1297 0.7151 0.072 Uiso 1 1 calc R . .
C79 C 0.8542(3) 0.2056(2) 0.6604(4) 0.0506(13) Uani 1 1 d . . .
H79 H 0.8565 0.1977 0.6004 0.061 Uiso 1 1 calc R . .
C80 C 0.8207(3) 0.2577(2) 0.6825(3) 0.0417(10) Uani 1 1 d . . .
H80 H 0.7999 0.2847 0.6369 0.050 Uiso 1 1 calc R . .
C81 C 0.5983(4) 0.3326(2) 0.4549(3) 0.0439(11) Uani 1 1 d . . .
H81 H 0.6454 0.3051 0.4652 0.053 Uiso 1 1 calc R . .
C82 C 0.5225(4) 0.3261(2) 0.3828(3) 0.0495(12) Uani 1 1 d . . .
H82 H 0.5195 0.2941 0.3452 0.059 Uiso 1 1 calc R . .
C83 C 0.4505(4) 0.3657(2) 0.3647(3) 0.0462(11) Uani 1 1 d . . .
H83 H 0.3996 0.3605 0.3158 0.055 Uiso 1 1 calc R . .
C84 C 0.4556(3) 0.4131(2) 0.4204(3) 0.0367(9) Uani 1 1 d . . .
H84 H 0.4073 0.4398 0.4089 0.044 Uiso 1 1 calc R . .
C85 C 0.5755(3) 0.59404(17) 0.6086(3) 0.0319(9) Uani 1 1 d . . .
C86 C 0.6473(3) 0.61014(18) 0.5671(3) 0.0378(10) Uani 1 1 d . . .
H86 H 0.7011 0.5879 0.5743 0.045 Uiso 1 1 calc R . .
C87 C 0.6371(4) 0.6600(2) 0.5147(3) 0.0557(14) Uani 1 1 d . . .
H87 H 0.6848 0.6712 0.4871 0.067 Uiso 1 1 calc R . .
C88 C 0.5580(5) 0.6927(2) 0.5032(4) 0.073(2) Uani 1 1 d . . .
H88 H 0.5526 0.7261 0.4684 0.088 Uiso 1 1 calc R . .
C89 C 0.4866(5) 0.6768(2) 0.5426(4) 0.0654(16) Uani 1 1 d . . .
H89 H 0.4325 0.6988 0.5336 0.079 Uiso 1 1 calc R . .
C90 C 0.4951(4) 0.6278(2) 0.5956(4) 0.0479(12) Uani 1 1 d . . .
H90 H 0.4468 0.6173 0.6229 0.058 Uiso 1 1 calc R . .
C91 C 0.0545(4) 0.5241(2) 0.4380(3) 0.0492(12) Uani 1 1 d . . .
H91 H 0.0428 0.5258 0.4961 0.059 Uiso 1 1 calc R . .
C92 C 0.1081(7) 0.4703(3) 0.3268(5) 0.115(3) Uani 1 1 d . . .
H92A H 0.0830 0.5027 0.2898 0.172 Uiso 1 1 calc R . .
H92B H 0.0810 0.4357 0.2978 0.172 Uiso 1 1 calc R . .
H92C H 0.1746 0.4692 0.3341 0.172 Uiso 1 1 calc R . .
C93 C 0.1077(5) 0.4266(3) 0.4757(5) 0.081(2) Uani 1 1 d . . .
H93A H 0.0976 0.4367 0.5345 0.121 Uiso 1 1 calc R . .
H93B H 0.1718 0.4156 0.4819 0.121 Uiso 1 1 calc R . .
H93C H 0.0678 0.3950 0.4512 0.121 Uiso 1 1 calc R . .
C94 C 0.3255(5) 0.5771(3) 0.3797(5) 0.090(3) Uani 1 1 d . . .
H94 H 0.2713 0.5979 0.3787 0.108 Uiso 1 1 calc R . .
C95 C 0.4688(4) 0.5713(3) 0.3367(4) 0.0692(17) Uani 1 1 d . . .
H95A H 0.5177 0.5896 0.3808 0.104 Uiso 1 1 calc R . .
H95B H 0.4827 0.5734 0.2775 0.104 Uiso 1 1 calc R . .
H95C H 0.4642 0.5318 0.3532 0.104 Uiso 1 1 calc R . .
C96 C 0.3700(6) 0.6561(4) 0.2921(7) 0.158(6) Uani 1 1 d . . .
H96A H 0.3620 0.6522 0.2272 0.237 Uiso 1 1 calc R . .
H96B H 0.4243 0.6791 0.3161 0.237 Uiso 1 1 calc R . .
H96C H 0.3159 0.6744 0.3049 0.237 Uiso 1 1 calc R . .
C97 C 0.0948(6) 0.2848(3) 0.2939(5) 0.091(2) Uani 1 1 d . . .
H97 H 0.0399 0.2846 0.3148 0.110 Uiso 1 1 calc R . .
C98 C 0.2212(5) 0.2327(4) 0.2599(5) 0.097(3) Uani 1 1 d . . .
H98A H 0.2161 0.2035 0.2141 0.145 Uiso 1 1 calc R . .
H98B H 0.2742 0.2249 0.3090 0.145 Uiso 1 1 calc R . .
H98C H 0.2290 0.2694 0.2337 0.145 Uiso 1 1 calc R . .
C99 C 0.1007(5) 0.1833(3) 0.3197(5) 0.082(2) Uani 1 1 d . . .
H99A H 0.1002 0.1533 0.2759 0.124 Uiso 1 1 calc R . .
H99B H 0.0377 0.1917 0.3234 0.124 Uiso 1 1 calc R . .
H99C H 0.1359 0.1710 0.3785 0.124 Uiso 1 1 calc R . .
C100 C 0.9302(3) 0.2915(2) 0.4800(3) 0.0471(11) Uani 1 1 d . . .
H100 H 0.9535 0.2963 0.5424 0.057 Uiso 1 1 calc R . .
C101 C 0.8656(5) 0.3878(3) 0.4779(4) 0.0693(17) Uani 1 1 d . . .
H10C H 0.7996 0.3925 0.4722 0.104 Uiso 1 1 calc R . .
H10D H 0.8891 0.4195 0.4490 0.104 Uiso 1 1 calc R . .
H10E H 0.8967 0.3867 0.5414 0.104 Uiso 1 1 calc R . .
C102 C 0.8447(6) 0.3310(3) 0.3386(4) 0.098(3) Uani 1 1 d . . .
H10F H 0.8654 0.2959 0.3161 0.147 Uiso 1 1 calc R . .
H10G H 0.8656 0.3630 0.3085 0.147 Uiso 1 1 calc R . .
H10H H 0.7777 0.3312 0.3267 0.147 Uiso 1 1 calc R . .
C103 C 0.0986(4) 0.2473(2) 0.8150(4) 0.0530(13) Uani 1 1 d . . .
H103 H 0.0528 0.2383 0.7632 0.064 Uiso 1 1 calc R . .
C104 C 0.1322(5) 0.1454(3) 0.8265(7) 0.103(3) Uani 1 1 d . . .
H10I H 0.0820 0.1446 0.7730 0.155 Uiso 1 1 calc R . .
H10J H 0.1151 0.1233 0.8741 0.155 Uiso 1 1 calc R . .
H10K H 0.1873 0.1293 0.8125 0.155 Uiso 1 1 calc R . .
C105 C 0.2240(5) 0.2146(3) 0.9356(5) 0.081(2) Uani 1 1 d . . .
H10L H 0.2826 0.2035 0.9228 0.122 Uiso 1 1 calc R . .
H10M H 0.2131 0.1924 0.9859 0.122 Uiso 1 1 calc R . .
H10N H 0.2259 0.2546 0.9510 0.122 Uiso 1 1 calc R . .
H18B H 0.024(4) 0.125(2) 0.555(5) 0.10(2) Uiso 1 1 d D . .
H18A H 0.023(4) 0.181(2) 0.503(5) 0.12(3) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Fe1 O12 132.22(11) . . ?
O6 Fe1 O4 132.92(10) . . ?
O12 Fe1 O4 88.07(11) . . ?
O6 Fe1 O8 72.93(11) . . ?
O12 Fe1 O8 87.28(11) . . ?
O4 Fe1 O8 88.82(11) . . ?
O6 Fe1 O10 88.89(10) . . ?
O12 Fe1 O10 73.92(10) . . ?
O4 Fe1 O10 131.11(11) . . ?
O8 Fe1 O10 133.65(11) . . ?
O6 Fe1 O2 86.60(11) . . ?
O12 Fe1 O2 135.12(11) . . ?
O4 Fe1 O2 73.61(10) . . ?
O8 Fe1 O2 131.50(11) . . ?
O10 Fe1 O2 87.76(10) . . ?
O1 Fe2 O3 101.92(13) . . ?
O1 Fe2 O2 156.32(12) . . ?
O3 Fe2 O2 95.41(12) . . ?
O1 Fe2 O4 93.98(12) . . ?
O3 Fe2 O4 158.26(11) . . ?
O2 Fe2 O4 74.24(10) . . ?
O1 Fe2 N2 96.98(12) . . ?
O3 Fe2 N2 86.43(12) . . ?
O2 Fe2 N2 100.11(11) . . ?
O4 Fe2 N2 76.92(12) . . ?
O1 Fe2 N1 86.71(12) . . ?
O3 Fe2 N1 89.28(12) . . ?
O2 Fe2 N1 77.42(11) . . ?
O4 Fe2 N1 106.50(11) . . ?
N2 Fe2 N1 174.84(13) . . ?
O7 Fe3 O5 100.33(13) . . ?
O7 Fe3 O8 155.09(12) . . ?
O5 Fe3 O8 98.20(12) . . ?
O7 Fe3 O6 95.04(12) . . ?
O5 Fe3 O6 157.16(11) . . ?
O8 Fe3 O6 72.99(10) . . ?
O7 Fe3 N4 86.28(12) . . ?
O5 Fe3 N4 92.15(12) . . ?
O8 Fe3 N4 76.51(11) . . ?
O6 Fe3 N4 105.69(11) . . ?
O7 Fe3 N3 95.22(12) . . ?
O5 Fe3 N3 85.62(12) . . ?
O8 Fe3 N3 102.68(11) . . ?
O6 Fe3 N3 76.19(11) . . ?
N4 Fe3 N3 177.51(13) . . ?
O9 Fe4 O11 100.96(12) . . ?
O9 Fe4 O12 94.28(11) . . ?
O11 Fe4 O12 158.70(11) . . ?
O9 Fe4 O10 157.01(11) . . ?
O11 Fe4 O10 95.76(11) . . ?
O12 Fe4 O10 74.40(10) . . ?
O9 Fe4 N5 87.02(12) . . ?
O11 Fe4 N5 90.42(12) . . ?
O12 Fe4 N5 105.27(11) . . ?
O10 Fe4 N5 77.12(11) . . ?
O9 Fe4 N6 96.92(12) . . ?
O11 Fe4 N6 86.35(12) . . ?
O12 Fe4 N6 77.04(11) . . ?
O10 Fe4 N6 99.81(11) . . ?
N5 Fe4 N6 175.31(12) . . ?
C1 O1 Fe2 134.3(3) . . ?
C5 O2 Fe2 110.7(2) . . ?
C5 O2 Fe1 128.8(2) . . ?
Fe2 O2 Fe1 105.90(12) . . ?
C6 O3 Fe2 132.2(3) . . ?
C10 O4 Fe2 110.3(2) . . ?
C10 O4 Fe1 130.8(2) . . ?
Fe2 O4 Fe1 106.03(12) . . ?
C11 O5 Fe3 135.1(3) . . ?
C15 O6 Fe1 130.1(2) . . ?
C15 O6 Fe3 111.8(2) . . ?
Fe1 O6 Fe3 107.39(12) . . ?
C16 O7 Fe3 134.5(3) . . ?
C20 O8 Fe3 112.0(2) . . ?
C20 O8 Fe1 127.9(2) . . ?
Fe3 O8 Fe1 106.53(12) . . ?
C21 O9 Fe4 133.7(3) . . ?
C25 O10 Fe4 110.1(2) . . ?
C25 O10 Fe1 130.3(2) . . ?
Fe4 O10 Fe1 105.28(12) . . ?
C26 O11 Fe4 133.5(3) . . ?
C30 O12 Fe4 110.3(2) . . ?
C30 O12 Fe1 129.8(2) . . ?
Fe4 O12 Fe1 106.23(12) . . ?
C3 N1 C4 119.0(3) . . ?
C3 N1 Fe2 127.1(3) . . ?
C4 N1 Fe2 113.9(2) . . ?
C8 N2 C9 118.7(3) . . ?
C8 N2 Fe2 126.3(3) . . ?
C9 N2 Fe2 114.1(2) . . ?
C13 N3 C14 117.7(3) . . ?
C13 N3 Fe3 126.7(3) . . ?
C14 N3 Fe3 114.6(2) . . ?
C18 N4 C19 118.4(3) . . ?
C18 N4 Fe3 126.5(3) . . ?
C19 N4 Fe3 114.9(2) . . ?
C23 N5 C24 118.1(3) . . ?
C23 N5 Fe4 127.0(3) . . ?
C24 N5 Fe4 114.8(2) . . ?
C28 N6 C29 119.0(3) . . ?
C28 N6 Fe4 126.1(3) . . ?
C29 N6 Fe4 113.8(2) . . ?
C91 N7 C92 119.3(5) . . ?
C91 N7 C93 123.3(5) . . ?
C92 N7 C93 117.2(5) . . ?
C94 N8 C95 118.4(5) . . ?
C94 N8 C96 124.6(6) . . ?
C95 N8 C96 116.4(5) . . ?
C98 N9 C97 119.0(7) . . ?
C98 N9 C99 123.9(7) . . ?
C97 N9 C99 117.0(6) . . ?
C100 N10 C102 120.1(5) . . ?
C100 N10 C101 123.4(5) . . ?
C102 N10 C101 116.5(5) . . ?
C103 N11 C105 121.1(5) . . ?
C103 N11 C104 121.1(5) . . ?
C105 N11 C104 117.7(6) . . ?
O1 C1 C31 118.7(4) . . ?
O1 C1 C2 123.5(4) . . ?
C31 C1 C2 117.8(4) . . ?
C34 C2 C1 119.6(4) . . ?
C34 C2 C3 117.1(4) . . ?
C1 C2 C3 123.3(3) . . ?
N1 C3 C2 125.1(3) . . ?
N1 C4 C35 115.9(3) . . ?
N1 C4 C5 106.3(3) . . ?
C35 C4 C5 111.6(3) . . ?
O2 C5 C4 109.9(3) . . ?
O3 C6 C7 123.7(4) . . ?
O3 C6 C41 118.4(4) . . ?
C7 C6 C41 117.9(4) . . ?
C44 C7 C6 119.4(4) . . ?
C44 C7 C8 117.7(4) . . ?
C6 C7 C8 122.9(4) . . ?
N2 C8 C7 125.5(4) . . ?
N2 C9 C45 112.7(3) . . ?
N2 C9 C10 106.8(3) . . ?
C45 C9 C10 113.3(3) . . ?
O4 C10 C9 108.8(3) . . ?
O5 C11 C51 119.3(4) . . ?
O5 C11 C12 123.4(4) . . ?
C51 C11 C12 117.3(4) . . ?
C54 C12 C11 119.7(4) . . ?
C54 C12 C13 117.5(4) . . ?
C11 C12 C13 122.8(4) . . ?
N3 C13 C12 125.3(4) . . ?
N3 C14 C55 115.1(3) . . ?
N3 C14 C15 105.7(3) . . ?
C55 C14 C15 111.0(3) . . ?
O6 C15 C14 108.9(3) . . ?
O7 C16 C61 118.1(4) . . ?
O7 C16 C17 123.5(4) . . ?
C61 C16 C17 118.4(4) . . ?
C64 C17 C16 120.2(4) . . ?
C64 C17 C18 116.9(4) . . ?
C16 C17 C18 122.8(4) . . ?
N4 C18 C17 126.4(4) . . ?
N4 C19 C65 115.2(3) . . ?
N4 C19 C20 105.7(3) . . ?
C65 C19 C20 111.8(3) . . ?
O8 C20 C19 109.1(3) . . ?
O9 C21 C71 119.3(4) . . ?
O9 C21 C22 123.2(3) . . ?
C71 C21 C22 117.5(4) . . ?
C74 C22 C21 119.8(4) . . ?
C74 C22 C23 116.9(4) . . ?
C21 C22 C23 123.2(3) . . ?
N5 C23 C22 125.1(4) . . ?
N5 C24 C75 113.7(3) . . ?
N5 C24 C25 106.1(3) . . ?
C75 C24 C25 112.3(3) . . ?
O10 C25 C24 109.6(3) . . ?
O11 C26 C81 119.0(4) . . ?
O11 C26 C27 123.3(4) . . ?
C81 C26 C27 117.8(4) . . ?
C84 C27 C26 119.1(4) . . ?
C84 C27 C28 117.7(4) . . ?
C26 C27 C28 123.2(4) . . ?
N6 C28 C27 125.6(4) . . ?
N6 C29 C85 113.0(3) . . ?
N6 C29 C30 106.7(3) . . ?
C85 C29 C30 112.9(3) . . ?
O12 C30 C29 109.6(3) . . ?
C32 C31 C1 120.9(4) . . ?
C31 C32 C33 120.8(4) . . ?
C34 C33 C32 119.5(4) . . ?
C33 C34 C2 121.3(4) . . ?
C40 C35 C36 119.3(4) . . ?
C40 C35 C4 119.7(4) . . ?
C36 C35 C4 120.9(4) . . ?
C37 C36 C35 119.9(4) . . ?
C36 C37 C38 121.2(4) . . ?
C37 C38 C39 118.8(4) . . ?
C38 C39 C40 120.6(4) . . ?
C35 C40 C39 120.3(4) . . ?
C42 C41 C6 121.7(5) . . ?
C41 C42 C43 119.8(5) . . ?
C44 C43 C42 119.5(5) . . ?
C43 C44 C7 121.7(5) . . ?
C50 C45 C46 118.4(4) . . ?
C50 C45 C9 121.4(4) . . ?
C46 C45 C9 120.2(4) . . ?
C45 C46 C47 120.7(4) . . ?
C48 C47 C46 119.6(5) . . ?
C47 C48 C49 121.0(4) . . ?
C48 C49 C50 118.9(5) . . ?
C45 C50 C49 121.3(4) . . ?
C52 C51 C11 121.3(4) . . ?
C51 C52 C53 121.2(4) . . ?
C54 C53 C52 119.1(4) . . ?
C53 C54 C12 121.4(4) . . ?
C56 C55 C60 118.8(4) . . ?
C56 C55 C14 120.6(4) . . ?
C60 C55 C14 120.6(4) . . ?
C57 C56 C55 120.7(4) . . ?
C56 C57 C58 120.7(5) . . ?
C59 C58 C57 119.5(5) . . ?
C58 C59 C60 120.6(5) . . ?
C55 C60 C59 119.6(4) . . ?
C62 C61 C16 119.9(4) . . ?
C61 C62 C63 122.2(4) . . ?
C64 C63 C62 118.5(4) . . ?
C63 C64 C17 120.8(4) . . ?
C66 C65 C70 118.4(4) . . ?
C66 C65 C19 120.3(4) . . ?
C70 C65 C19 121.2(4) . . ?
C65 C66 C67 121.2(5) . . ?
C68 C67 C66 119.4(6) . . ?
C67 C68 C69 120.9(5) . . ?
C70 C69 C68 119.2(6) . . ?
C69 C70 C65 120.8(6) . . ?
C72 C71 C21 120.8(4) . . ?
C71 C72 C73 121.3(4) . . ?
C74 C73 C72 119.2(4) . . ?
C73 C74 C22 121.4(4) . . ?
C76 C75 C80 119.5(4) . . ?
C76 C75 C24 119.7(4) . . ?
C80 C75 C24 120.7(4) . . ?
C75 C76 C77 120.5(5) . . ?
C78 C77 C76 119.6(5) . . ?
C77 C78 C79 120.2(5) . . ?
C80 C79 C78 119.4(5) . . ?
C79 C80 C75 120.8(5) . . ?
C82 C81 C26 121.1(4) . . ?
C81 C82 C83 121.8(4) . . ?
C84 C83 C82 118.8(4) . . ?
C83 C84 C27 121.4(4) . . ?
C86 C85 C90 119.3(4) . . ?
C86 C85 C29 119.7(4) . . ?
C90 C85 C29 121.0(4) . . ?
C87 C86 C85 118.9(5) . . ?
C88 C87 C86 120.9(6) . . ?
C87 C88 C89 120.5(5) . . ?
C88 C89 C90 119.9(6) . . ?
C89 C90 C85 120.5(5) . . ?
O13 C91 N7 127.0(5) . . ?
O14 C94 N8 129.3(6) . . ?
O15 C97 N9 123.2(8) . . ?
O16 C100 N10 126.5(5) . . ?
O17 C103 N11 125.6(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O6 2.015(3) . ?
Fe1 O12 2.022(3) . ?
Fe1 O4 2.027(3) . ?
Fe1 O8 2.040(3) . ?
Fe1 O10 2.041(3) . ?
Fe1 O2 2.042(3) . ?
Fe2 O1 1.921(3) . ?
Fe2 O3 1.929(3) . ?
Fe2 O2 2.014(3) . ?
Fe2 O4 2.025(3) . ?
Fe2 N2 2.134(3) . ?
Fe2 N1 2.142(3) . ?
Fe3 O7 1.928(3) . ?
Fe3 O5 1.934(3) . ?
Fe3 O8 2.025(3) . ?
Fe3 O6 2.028(3) . ?
Fe3 N4 2.143(3) . ?
Fe3 N3 2.151(3) . ?
Fe4 O9 1.921(3) . ?
Fe4 O11 1.938(3) . ?
Fe4 O12 2.018(3) . ?
Fe4 O10 2.023(3) . ?
Fe4 N5 2.119(3) . ?
Fe4 N6 2.129(3) . ?
O1 C1 1.315(4) . ?
O2 C5 1.418(4) . ?
O3 C6 1.321(5) . ?
O4 C10 1.426(4) . ?
O5 C11 1.307(5) . ?
O6 C15 1.402(4) . ?
O7 C16 1.319(5) . ?
O8 C20 1.411(4) . ?
O9 C21 1.317(5) . ?
O10 C25 1.413(4) . ?
O11 C26 1.304(5) . ?
O12 C30 1.410(4) . ?
O13 C91 1.221(6) . ?
O14 C94 1.219(7) . ?
O15 C97 1.250(9) . ?
O16 C100 1.219(6) . ?
O17 C103 1.221(6) . ?
N1 C3 1.279(5) . ?
N1 C4 1.488(5) . ?
N2 C8 1.287(5) . ?
N2 C9 1.490(5) . ?
N3 C13 1.288(5) . ?
N3 C14 1.494(5) . ?
N4 C18 1.284(5) . ?
N4 C19 1.494(5) . ?
N5 C23 1.292(5) . ?
N5 C24 1.480(5) . ?
N6 C28 1.290(5) . ?
N6 C29 1.485(5) . ?
N7 C91 1.305(7) . ?
N7 C92 1.434(7) . ?
N7 C93 1.451(7) . ?
N8 C94 1.299(7) . ?
N8 C95 1.431(7) . ?
N8 C96 1.456(9) . ?
N9 C98 1.361(8) . ?
N9 C97 1.393(9) . ?
N9 C99 1.418(8) . ?
N10 C100 1.329(6) . ?
N10 C102 1.432(7) . ?
N10 C101 1.436(6) . ?
N11 C103 1.323(7) . ?
N11 C105 1.427(8) . ?
N11 C104 1.458(8) . ?
C1 C31 1.408(6) . ?
C1 C2 1.419(5) . ?
C2 C34 1.408(5) . ?
C2 C3 1.450(5) . ?
C4 C35 1.515(5) . ?
C4 C5 1.526(5) . ?
C6 C7 1.409(6) . ?
C6 C41 1.413(6) . ?
C7 C44 1.407(6) . ?
C7 C8 1.447(6) . ?
C9 C45 1.514(5) . ?
C9 C10 1.530(5) . ?
C11 C51 1.417(6) . ?
C11 C12 1.419(6) . ?
C12 C54 1.408(6) . ?
C12 C13 1.444(6) . ?
C14 C55 1.510(5) . ?
C14 C15 1.545(5) . ?
C16 C61 1.411(6) . ?
C16 C17 1.413(6) . ?
C17 C64 1.407(5) . ?
C17 C18 1.435(6) . ?
C19 C65 1.512(5) . ?
C19 C20 1.540(5) . ?
C21 C71 1.408(5) . ?
C21 C22 1.418(5) . ?
C22 C74 1.410(5) . ?
C22 C23 1.447(5) . ?
C24 C75 1.510(5) . ?
C24 C25 1.541(5) . ?
C26 C81 1.410(6) . ?
C26 C27 1.426(6) . ?
C27 C84 1.418(5) . ?
C27 C28 1.432(5) . ?
C29 C85 1.509(5) . ?
C29 C30 1.523(6) . ?
C31 C32 1.379(6) . ?
C32 C33 1.394(7) . ?
C33 C34 1.360(6) . ?
C35 C40 1.378(6) . ?
C35 C36 1.397(5) . ?
C36 C37 1.378(6) . ?
C37 C38 1.381(7) . ?
C38 C39 1.386(7) . ?
C39 C40 1.388(6) . ?
C41 C42 1.381(7) . ?
C42 C43 1.398(7) . ?
C43 C44 1.372(7) . ?
C45 C50 1.371(6) . ?
C45 C46 1.375(6) . ?
C46 C47 1.401(6) . ?
C47 C48 1.358(7) . ?
C48 C49 1.367(7) . ?
C49 C50 1.401(6) . ?
C51 C52 1.376(6) . ?
C52 C53 1.387(7) . ?
C53 C54 1.379(6) . ?
C55 C56 1.389(5) . ?
C55 C60 1.392(6) . ?
C56 C57 1.372(6) . ?
C57 C58 1.376(7) . ?
C58 C59 1.369(7) . ?
C59 C60 1.401(6) . ?
C61 C62 1.378(6) . ?
C62 C63 1.398(7) . ?
C63 C64 1.383(6) . ?
C65 C66 1.380(6) . ?
C65 C70 1.389(6) . ?
C66 C67 1.395(7) . ?
C67 C68 1.353(10) . ?
C68 C69 1.394(10) . ?
C69 C70 1.385(8) . ?
C71 C72 1.383(6) . ?
C72 C73 1.384(7) . ?
C73 C74 1.363(6) . ?
C75 C76 1.375(6) . ?
C75 C80 1.390(6) . ?
C76 C77 1.404(6) . ?
C77 C78 1.375(8) . ?
C78 C79 1.406(8) . ?
C79 C80 1.378(6) . ?
C81 C82 1.374(7) . ?
C82 C83 1.384(7) . ?
C83 C84 1.378(6) . ?
C85 C86 1.395(6) . ?
C85 C90 1.397(6) . ?
C86 C87 1.393(6) . ?
C87 C88 1.369(9) . ?
C88 C89 1.371(9) . ?
C89 C90 1.380(7) . ?
